CID 162201141

C46H47O2SiZr — CID 162201141

IUPAC—
SMILESCC1=[C-]c2c(ccc3ccccc23)C1.CC1=[C-]c2c(ccc3ccccc23)C1.C[SiH]C.Cc1cc(C)cc([O-])c1.Cc1cc(C)cc([O-])c1.[Zr+4]
InChIInChI=1S/2C14H11.2C8H10O.C2H7Si.Zr/c2*1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;2*1-6-3-7(2)5-8(9)4-6;1-3-2;/h2*2-7H,8H2,1H3;2*3-5,9H,1-2H3;3H,1-2H3;/q2*-1;;;;+4/p-2
InChIKeyLEWYABNUVUQDPH-UHFFFAOYSA-L
MW751.19 g/mol
LogP10.26
Rot. Bonds

About CID 162201141

CID 162201141 (PubChem CID 162201141) has the molecular formula C46H47O2SiZr and a molecular weight of 751.19 g/mol.

Molecular Properties

Compound NameCID 162201141
PubChem CID162201141
Molecular FormulaC46H47O2SiZr
Molecular Weight751.19 g/mol
Exact Mass749.24
IUPAC Name—
SMILESCC1=[C-]c2c(ccc3ccccc23)C1.CC1=[C-]c2c(ccc3ccccc23)C1.C[SiH]C.Cc1cc(C)cc([O-])c1.Cc1cc(C)cc([O-])c1.[Zr+4]
InChIInChI=1S/2C14H11.2C8H10O.C2H7Si.Zr/c2*1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;2*1-6-3-7(2)5-8(9)4-6;1-3-2;/h2*2-7H,8H2,1H3;2*3-5,9H,1-2H3;3H,1-2H3;/q2*-1;;;;+4/p-2
InChIKeyLEWYABNUVUQDPH-UHFFFAOYSA-L
XLogP10.26
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.19
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162201141?
The IUPAC name of CID 162201141 (CID 162201141) is not available.
What is the SMILES notation for CID 162201141?
The canonical SMILES for CID 162201141 is CC1=[C-]c2c(ccc3ccccc23)C1.CC1=[C-]c2c(ccc3ccccc23)C1.C[SiH]C.Cc1cc(C)cc([O-])c1.Cc1cc(C)cc([O-])c1.[Zr+4].
What is the InChIKey of CID 162201141?
The InChIKey is LEWYABNUVUQDPH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H11.2C8H10O.C2H7Si.Zr/c2*1-10-8-12-7-6-11-4-2-3-5-13(11)14(12)9-10;2*1-6-3-7(2)5-8(9)4-6;1-3-2;/h2*2-7H,8H2,1H3;2*3-5,9H,1-2H3;3H,1-2H3;/q2*-1;;;;+4/p-2.
What are the key properties of CID 162201141?
CID 162201141 has a molecular weight of 751.19 g/mol, XLogP of 10.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162201141 is sourced from PubChem (CID 162201141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).